(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one

C16H24O5 — CID 139589839

IUPAC(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@@]1(O)CC[C@H]2[C@](O)(C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C
InChIInChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyCBGRIGQKMAWNBD-HAAZRRINSA-N
MW296.36 g/mol
LogP1.15
Rot. Bonds

About (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one

(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one (PubChem CID 139589839) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
PubChem CID139589839
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@@]1(O)CC[C@H]2[C@](O)(C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C
InChIInChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyCBGRIGQKMAWNBD-HAAZRRINSA-N
XLogP1.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one with MolForge

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(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,8-dihydroxy-6a-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
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[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
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[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
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(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The IUPAC name of (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one (CID 139589839) is (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.
What is the SMILES notation for (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The canonical SMILES for (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one is C[C@@]1(O)CC[C@H]2[C@](O)(C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C.
What is the InChIKey of (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The InChIKey is CBGRIGQKMAWNBD-HAAZRRINSA-N. The full InChI is InChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one has a molecular weight of 296.36 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one is sourced from PubChem (CID 139589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).