(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol

C18H24O4 — CID 143341397

IUPAC(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol
SMILESCC1(C)OCCC2C(COCc3ccccc3)=C[C@H](O)[C@@H]2O1
InChIInChI=1S/C18H24O4/c1-18(2)21-9-8-15-14(10-16(19)17(15)22-18)12-20-11-13-6-4-3-5-7-13/h3-7,10,15-17,19H,8-9,11-12H2,1-2H3/t15?,16-,17+/m0/s1
InChIKeyNIGARUDZDAKZGM-LRUHZDSUSA-N
MW304.39 g/mol
LogP2.66
Rot. Bonds4

About (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol

(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol (PubChem CID 143341397) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol.

Molecular Properties

Compound Name(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol
PubChem CID143341397
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol
SMILESCC1(C)OCCC2C(COCc3ccccc3)=C[C@H](O)[C@@H]2O1
InChIInChI=1S/C18H24O4/c1-18(2)21-9-8-15-14(10-16(19)17(15)22-18)12-20-11-13-6-4-3-5-7-13/h3-7,10,15-17,19H,8-9,11-12H2,1-2H3/t15?,16-,17+/m0/s1
InChIKeyNIGARUDZDAKZGM-LRUHZDSUSA-N
XLogP2.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[5-(phenylmethoxymethyl)furan-2-yl]methanol
CID 15098486
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxy-3-phenylmethoxy-2H-furan-5-one
CID 175429061
(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 101336247
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(3aR,4R,6aS)-6a-methyl-4-phenylmethoxy-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan
CID 145031681

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol?
The IUPAC name of (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol (CID 143341397) is (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol.
What is the SMILES notation for (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol?
The canonical SMILES for (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol is CC1(C)OCCC2C(COCc3ccccc3)=C[C@H](O)[C@@H]2O1.
What is the InChIKey of (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol?
The InChIKey is NIGARUDZDAKZGM-LRUHZDSUSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2)21-9-8-15-14(10-16(19)17(15)22-18)12-20-11-13-6-4-3-5-7-13/h3-7,10,15-17,19H,8-9,11-12H2,1-2H3/t15?,16-,17+/m0/s1.
What are the key properties of (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol?
(8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol has a molecular weight of 304.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-5,5a,8,8a-tetrahydro-4H-cyclopenta[d][1,3]dioxepin-8-ol is sourced from PubChem (CID 143341397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).