(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde

C21H30O5 — CID 11314461

IUPAC(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
SMILESCOc1c(O)c2c(c(O)c1C(C)C)[C@@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O5/c1-11(2)12-15(23)14-13(16(24)17(12)26-6)20(5)9-7-8-19(3,4)18(20)21(14,25)10-22/h10-11,18,23-25H,7-9H2,1-6H3/t18-,20+,21-/m0/s1
InChIKeySXTOFVDFNJJCGK-TYPHKJRUSA-N
MW362.47 g/mol
LogP3.71
Rot. Bonds3

About (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde

(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde (PubChem CID 11314461) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde.

Molecular Properties

Compound Name(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
PubChem CID11314461
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
SMILESCOc1c(O)c2c(c(O)c1C(C)C)[C@@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O5/c1-11(2)12-15(23)14-13(16(24)17(12)26-6)20(5)9-7-8-19(3,4)18(20)21(14,25)10-22/h10-11,18,23-25H,7-9H2,1-6H3/t18-,20+,21-/m0/s1
InChIKeySXTOFVDFNJJCGK-TYPHKJRUSA-N
XLogP3.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 137347442
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
CID 11581288
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
CID 14313618
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 169218692
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
acetic acid;10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 71436782
(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 71676383
(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 11589209
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
CID 163035308

Frequently Asked Questions

What is the IUPAC name of (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde?
The IUPAC name of (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde (CID 11314461) is (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde.
What is the SMILES notation for (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde?
The canonical SMILES for (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde is COc1c(O)c2c(c(O)c1C(C)C)[C@@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde?
The InChIKey is SXTOFVDFNJJCGK-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)12-15(23)14-13(16(24)17(12)26-6)20(5)9-7-8-19(3,4)18(20)21(14,25)10-22/h10-11,18,23-25H,7-9H2,1-6H3/t18-,20+,21-/m0/s1.
What are the key properties of (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde?
(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde has a molecular weight of 362.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde is sourced from PubChem (CID 11314461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).