(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione

C25H32O5 — CID 10621624

IUPAC(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
SMILESC[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C25H32O5/c1-14-10-17(26)21(29-13-15-8-6-5-7-9-15)23(2)16(14)11-19(27)24(3)18(23)12-20-25(4,30-20)22(24)28/h5-9,14,16,18-21,27H,10-13H2,1-4H3/t14-,16+,18-,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyPAAIHAQSWHQIGA-OEXCJNJJSA-N
MW412.53 g/mol
LogP3.32
Rot. Bonds3

About (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione

(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione (PubChem CID 10621624) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione.

Molecular Properties

Compound Name(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
PubChem CID10621624
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
SMILESC[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C25H32O5/c1-14-10-17(26)21(29-13-15-8-6-5-7-9-15)23(2)16(14)11-19(27)24(3)18(23)12-20-25(4,30-20)22(24)28/h5-9,14,16,18-21,27H,10-13H2,1-4H3/t14-,16+,18-,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyPAAIHAQSWHQIGA-OEXCJNJJSA-N
XLogP3.32
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione with MolForge

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Related Compounds

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CID 76315014
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CID 56676909
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CID 56676925
benzyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
CID 56683557
benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate
CID 118734589
benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
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(3R,5R,7S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate
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CID 57398363
(1aS,2S,3S,7bS)-3-[2-[(2R,4aS,8aS)-4a-hydroxy-8a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoxy]-2-hydroxy-6-(2-phenylethyl)-1a,2,3,7b-tetrahydrooxireno[2,3-h]chromen-4-one
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[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3S)-3-phenyloxirane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The IUPAC name of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione (CID 10621624) is (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione.
What is the SMILES notation for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The canonical SMILES for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione is C[C@@H]1CC(=O)[C@H](OCc2ccccc2)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
The InChIKey is PAAIHAQSWHQIGA-OEXCJNJJSA-N. The full InChI is InChI=1S/C25H32O5/c1-14-10-17(26)21(29-13-15-8-6-5-7-9-15)23(2)16(14)11-19(27)24(3)18(23)12-20-25(4,30-20)22(24)28/h5-9,14,16,18-21,27H,10-13H2,1-4H3/t14-,16+,18-,19-,20+,21+,23+,24+,25+/m1/s1.
What are the key properties of (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione?
(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione has a molecular weight of 412.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-3-phenylmethoxy-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione is sourced from PubChem (CID 10621624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).